SmRe3Si2Os

High-Entropy Materials HEA

MP-ID: mp-3248237 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SmRe3Si2Os

MP-ID

mp-3248237

Elements

Sites

Density

13.6458

g/cm³

Volume

116.26

Å³

Cell a

7.3154

Cell b

7.3154

Cell c

4.0541

α Angle

90.00

β Angle

90.00

γ Angle

147.60

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.60	7.0249	100.0	(1,-1,0)
21.92	4.0541	1.7	(0,0,1)
22.68	3.9200	2.9	(0,1,0)
22.68	3.9200	2.9	(1,0,0)
25.36	3.5125	4.7	(2,-2,0)
25.37	3.5114	2.9	(1,-1,1)
29.02	3.0772	1.8	(1,-2,0)
29.02	3.0772	1.8	(2,-1,0)
33.76	2.6547	10.8	(2,-2,1)
36.66	2.4511	77.9	(1,-2,1)
36.66	2.4511	77.9	(2,-1,1)
38.44	2.3416	15.4	(3,-3,0)
38.91	2.3146	1.5	(2,-3,0)
38.91	2.3146	1.5	(3,-2,0)
44.38	2.0411	31.5	(1,1,0)
44.71	2.0271	30.8	(0,0,2)
45.10	2.0101	24.5	(2,-3,1)
45.10	2.0101	24.5	(3,-2,1)
46.32	1.9600	4.2	(0,2,0)
46.32	1.9600	4.2	(2,0,0)
46.64	1.9476	8.3	(1,-1,2)
50.68	1.8012	2.4	(3,-4,0)
50.68	1.8012	2.4	(4,-3,0)
50.70	1.8006	1.5	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.56825

eV/atom

Energy/atom

-37.35361

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.3536

eV/atom

Volume/atom

16.61

Å³

c/a Ratio

0.5542

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

6.1550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2919

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.535

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvcf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248237

Reference Citation

The crystal structure and related material properties of SmRe3Si2Os were obtained from the Materials Project database (MP-ID: mp-3248237, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_SmRe3Si2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31542026
_cell_length_b   7.31542188
_cell_length_c   4.05412917
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.59774800
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmRe3Si2Os
_chemical_formula_sum   'Sm1 Re3 Si2 Os1'
_cell_volume   116.25926255
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sm  Sm0  1  0.00165968  0.99834032  0.00000000  1.0
  Re  Re1  1  0.30482833  0.69517167  0.00000000  1.0
  Re  Re2  1  0.81204948  0.18795052  0.50000000  1.0
  Re  Re3  1  0.69554402  0.30445598  0.00000000  1.0
  Si  Si4  1  0.41301626  0.58698374  0.50000000  1.0
  Si  Si5  1  0.58853262  0.41146738  0.50000000  1.0
  Os  Os6  1  0.18437159  0.81562841  0.50000000  1.0

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